Hexocyclium methylsulfateProduct ingredient for Hexocyclium
- Name
- Hexocyclium methylsulfate
- Drug Entry
- Hexocyclium
Hexocyclium is a muscarinic acetylcholine receptor antagonist which was presumably used in the treatment of gastric ulcer or diarrhea. It was once available under the tradename Tral marketed by Abbvie Inc. but has been discontinued. Proton pump inhibitors like Omeprazole and opiate anti-diarrheal agents like Loperamide have largely replaced the use of anti-muscarinics in the treatment of gastric ulcers and diarrhea due to their more favorable side effect profiles.
- Accession Number
- DBSALT001391
- Structure
Structure for Hexocyclium methylsulfate (DBSALT001391)
- Synonyms
- Hexocyclium metilsulfate
- UNII
- 84OPZ2Q0VB
- CAS Number
- 115-63-9
- Weight
- Average: 428.59
Monoisotopic: 428.234493441 - Chemical Formula
- C21H36N2O5S
- InChI Key
- NSILVESQCSUIAJ-UHFFFAOYSA-M
- InChI
- InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
- IUPAC Name
- 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulfate
- SMILES
- COS([O-])(=O)=O.C[N+]1(C)CCN(CC(O)(C2CCCCC2)C2=CC=CC=C2)CC1
- External Links
- ChemSpider
- 91788
- ChEBI
- 5708
- ChEMBL
- CHEMBL1626570
- Wikipedia
- Hexocyclium
- Predicted Properties
Property Value Source Water Solubility 0.00665 mg/mL ALOGPS logP -0.25 ALOGPS logP -0.99 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.51 Chemaxon pKa (Strongest Basic) 4.95 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 23.47 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 108.16 m3·mol-1 Chemaxon Polarizability 38.29 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon